SCHEMBL18596304

SCHEMBL18596304

CS(=O)(=O)O[C@H](CC[C@@H](O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1

nearest known ligand 0.50

Predicted protein targets (top 20)

geneUniProtsupporting neighboursconfidence
ALDH1A1 P00352 4/20 0.50
NPC1 O15118 2/20 0.47
HTR1A P08908 2/20 0.42
KDM4E B2RXH2 1/20 0.41
CA12 O43570 2/20 0.41
CA1 P00915 2/20 0.41
CA2 P00918 2/20 0.41
CA9 Q16790 2/20 0.41
CA14 Q9ULX7 2/20 0.41
KMT2A Q03164 4/20 0.40
MEN1 O00255 3/20 0.40
MAPT P10636 1/20 0.40
NPSR1 Q6W5P4 1/20 0.39
RPLP1 P05386 1/20 0.38
RPLP0 P05388 1/20 0.38
RPS17 P08708 1/20 0.38
RPSA P08865 1/20 0.38
RPS2 P15880 1/20 0.38
RPL35A P18077 1/20 0.38
RPL7 P18124 1/20 0.38

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL18653228 1.00 ALDH1A1 (0.50) ALDH1A1NPC1HTR1AKDM4ECA12
SCHEMBL18914288 1.00 ALDH1A1 (0.50) ALDH1A1NPC1HTR1AKDM4ECA12
SCHEMBL240087 0.92 ALDH1A1 (0.42) ALDH1A1NPC1KDM4ECA12CA1
SCHEMBL2367911 0.92 ALDH1A1 (0.42) ALDH1A1NPC1KDM4ECA12CA1
SCHEMBL2368747 0.92 ALDH1A1 (0.42) ALDH1A1NPC1KDM4ECA12CA1
SCHEMBL18914287 0.92 ALDH1A1 (0.42) ALDH1A1NPC1KDM4ECA12CA1
SCHEMBL18925905 0.86 KMT2A (0.40) ALDH1A1NPC1KDM4ECA12CA1
SCHEMBL1982239 0.85 CYP19A1 (0.41) ALDH1A1NPC1KDM4ECA12CA1
SCHEMBL240466 0.81 ALDH1A1 (0.72) ALDH1A1NPC1HTR1AKDM4ECA12
SCHEMBL2368297 0.81 ALDH1A1 (0.72) ALDH1A1NPC1HTR1AKDM4ECA12

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 2 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-20170157104-A1 Anti-Viral Compounds ABBVIE INC. (US) 2017-06-08 US disclosed
US-9586978-B2 Anti-viral compounds ABBVIE INC. (US) 2017-03-07 US disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (1 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20170157104-A1 Anti-Viral Compounds HAVCR2, EIF2AK2, MAVS ALDH1A1 2858/4885NPC1 81/4885HTR1A 4719/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.